"CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND ENERGY FRAMEWORK STUDY OF THE NITRONE N-BENZYLIDENE-N-BUTYLAMINO-4-Β-PYRIDYL-N-OXIDE"
Keywords: x-ray crystal structure, hydrogen bonds, 1,3-dipolar cycloaddition, hirshfeld, nitrone
Abstract
"ABSTRACT The title compound, C16H16N2O, a potential antiparasitic agent, crystallizes in the orthorhombic Pca21 space group with unit cell parameters a= 9.912(1) Å, b= 9.035(1) Å, c= 15.681(2) Å. The crystalline structure is stabilized by weak C---H⋯O and C--H⋯Cg(π) interactions among neighboring molecules producing an efficient packing with 66.0% of occupied space. The C--H⋯O hydrogen bond keeps the molecules linked into supramolecular chains propagating along the a axis direction with a graph-set notation C(4), which are reinforced by C--H⋯Cg(π) interactions. Hirshfeld surface analysis of the intermolecular contacts reveal that the most important contributions for the crystal packing are from H⋯H (55.2%) and H⋯C/C⋯H (27.1%) interactions. Energy framework calculations suggest that the contacts formed between molecules are slightly dispersive in nature."
Más información
| Título según SCIELO: | "CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND ENERGY FRAMEWORK STUDY OF THE NITRONE N-BENZYLIDENE-N-BUTYLAMINO-4-Β-PYRIDYL-N-OXIDE" |
| Volumen: | 65 |
| Número: | 3 |
| Fecha de publicación: | 2020 |
| Página de inicio: | 4865 |
| Página final: | 4869 |
| Idioma: | en |
| DOI: |
10.4067/S0717-97072020000304865 |
| Notas: | SCIELO |